[Wien] Electronic Structure of CoP3

Dear WIEN2k Members I am working on CoP3 skutterudute compound and tried to get the electronic structure by minimizing the internal parameters. Bandgap is clearly seen in density of states and from the grep command but the Bandgap is not there in the Electronic Band Structure. Please guide me..

Re: [Wien] Electronic Structure of CoP3

Hi, If you can not see in the DOS that your system is metallic, it is probably because your k-mesh is not dense enough to catch the regions in the Brillouin zone where the valence and conduction bands overlap. So, choose more k-points. F. Tran On Tue, 31 Dec 2013, Banaras Khan wrote: Dear WIEN

Re: [Wien] Electronic Structure of CoP3

Dear Banaras Khan, Look for literature and make sure whether anybody is reported the band structure of CoP3 skutterudites showing band crossing gap? Ahmad On Tue, Dec 31, 2013 at 8:13 PM, Banaras Khan wrote: > Dear WIEN2k Members > > I am working on CoP3 skutterudute compound and tried to get t

Re: [Wien] Electronic Structure of CoP3

Physical Review B 59, 9722 (1999). From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi [ah.gharle...@gmail.com] Sent: Tuesday, December 31, 2013 7:35 AM To: A Mailing list for WIEN2k users Subject:

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rahimia...@ymail.com   -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mail